High-accuracy nonrelativistic variational calculations employing explicitly correlated Gaussian basis functions have been performed to determine the energies and the expectation values of some operators for the lowest four ...
More accurate variational calculations of the lowest three pure vibrational states v=0,1,2 of the 4HeH+ molecular ion have been carried out without assuming the Born-Oppenheimer approximation. In the calculations we ...
The leading-order relativistic corrections to the ground-state energy of the positronium molecule Ps2 have been computed within the framework of perturbation theory. As the zero-order wave function we used a highly ...
In the framework of real-time real-space time-dependent density functional theory complemented with Ehrenfest molecular dynamics we have studied the response of
nanostructures to intense femtosecond laser pulses. Examples ...
Highly accurate ground-state nonrelativistic variational calculations of Ps2, 1HPs, and HPs are reported. The calculations have been performed using 5000 explicitly correlated Gaussian basis functions and yielded the ...
Very accurate variational calculations of the complete pure vibrational spectrum of the ditritium (T2) molecule are performed within the framework where the Born-Oppenheimer approximation is not assumed. After separating ...
Benchmark variational calculations are performed for the seven lowest 1s22s np (1P), n = 2. . . 8, states of the beryllium atom. The calculations explicitly include the effect of finite mass of 9Be nucleus and account ...
Accurate quantum-mechanical nonrelativistic variational calculations are performed for the nine lowest members of the 2Po Rydberg series (1s2np1, n = 2, . . . , 10) of the lithium atom. The effect of the finite nuclear ...
In this article we report accurate nonrelativistic variational calculations of the ground and two excited states of C+ ion. We employ extended and well optimized basis sets of all-electron explicitly correlated Gaussians ...
In this work we report very accurate variational calculations of the complete pure vibrational spectrum of the D2 molecule performed within the framework where the Born-Oppenheimer (BO) approximation is not assumed. After ...
Very accurate variational nonrelativistic finite-nuclear-mass calculations employing all-electron explicitly correlated Gaussian basis functions are carried out for six Rydberg 2D states (1s2nd, n= 6, . . . , 11) of the ...
Benchmark variational calculations are performed for the six lowest states of the 1Po 1s22snp state series of the 9Be atom. The wave functions of the states are expanded in terms of all-particle, explicitly correlated ...
We recently presented very accurate calculations of the fundamental vibrational frequency of the 7LiH+ and 3He4He+ ions [Stanke et al., Phys. Rev. A 79, 060501(R) (2009)] performed without the Born–Oppenheimer approximation ...
We present very accurate quantum mechanical calculations of the three lowest S-states 1s22s2 1S0 , 1s22p2 1S0 , and 1s22s3s 1S0 of the two stable isotopes of the boron ion, 10B+ and 11B+. At the nonrelativistic level ...
Very accurate electron affinity EA calculations of 6Li and 7Li and Li have been performed using explicitly correlated Gaussian functions and a variational approach that explicitly includes the nuclear motion in the ...
Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule BH and for the boron atom B . Up to 2000 Gaussians were used ...
Very accurate variational calculations of all rotationless states also called pure vibrational states of the HD molecule have been performed within the framework that does not assume the Born–Oppenheimer BO approximation. ...
In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for ...
Non-Born-Oppenheimer variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground states of the beryllium monohydride molecule BeH and its ion BeH+ , as well as ...
Very accurate, rigorous, variational, non-Born-Oppenheimer non-BO calculations have been performed for the fully symmetric, bound states of the LiH+ ion. These states correspond to the ground and excited vibrational ...